methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C39H46N2O16 — CID 162931680

IUPACmethyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC=CC1C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(C)=O
InChIInChI=1S/C39H46N2O16/c1-9-23-25(14-29-32-26(24-12-10-11-13-28(24)40-32)15-30(37(48)50-8)41(29)18(2)42)27(36(47)49-7)16-52-38(23)57-39-35(55-22(6)46)34(54-21(5)45)33(53-20(4)44)31(56-39)17-51-19(3)43/h9-13,16,23,25,29-31,33-35,38-40H,1,14-15,17H2,2-8H3
InChIKeyRBNDDYJQYQGVOF-UHFFFAOYSA-N
MW798.79 g/mol
LogP2.48
Rot. Bonds12

About methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 162931680) has the molecular formula C39H46N2O16 and a molecular weight of 798.79 g/mol. Its IUPAC name is methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID162931680
Molecular FormulaC39H46N2O16
Molecular Weight798.79 g/mol
Exact Mass798.28
IUPAC Namemethyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC=CC1C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(C)=O
InChIInChI=1S/C39H46N2O16/c1-9-23-25(14-29-32-26(24-12-10-11-13-28(24)40-32)15-30(37(48)50-8)41(29)18(2)42)27(36(47)49-7)16-52-38(23)57-39-35(55-22(6)46)34(54-21(5)45)33(53-20(4)44)31(56-39)17-51-19(3)43/h9-13,16,23,25,29-31,33-35,38-40H,1,14-15,17H2,2-8H3
InChIKeyRBNDDYJQYQGVOF-UHFFFAOYSA-N
XLogP2.48
TPSA221.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 101420761
methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 98539590
methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 10555106
1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
CID 163063645
methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 162820292
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10745933
methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
CID 11238486
methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
CID 14191136
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
CID 166038737
1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
CID 174216800
(2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 172697340

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 162931680) is methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C=CC1C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(C)=O.
What is the InChIKey of methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RBNDDYJQYQGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O16/c1-9-23-25(14-29-32-26(24-12-10-11-13-28(24)40-32)15-30(37(48)50-8)41(29)18(2)42)27(36(47)49-7)16-52-38(23)57-39-35(55-22(6)46)34(54-21(5)45)33(53-20(4)44)31(56-39)17-51-19(3)43/h9-13,16,23,25,29-31,33-35,38-40H,1,14-15,17H2,2-8H3.
What are the key properties of methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 798.79 g/mol, XLogP of 2.48, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 162931680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).